data_5242 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Prohormone Convertase 1 (PC1) Pro-Domain From Mus Musculus ; _BMRB_accession_number 5242 _BMRB_flat_file_name bmr5242.str _Entry_type original _Submission_date 2001-12-20 _Accession_date 2001-12-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tangrea Michael A. . 2 Bryan Philip N. . 3 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 "13C chemical shifts" 257 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-10 original author . stop_ _Original_release_date 2002-09-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the Pro-hormone Convertase 1 Pro-domain From Mus musculus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22090785 _PubMed_ID 12095256 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tangrea Michael A. . 2 Bryan Philip N. . 3 Sari Nese . . 4 Orban John . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 320 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 801 _Page_last 812 _Year 2002 _Details . loop_ _Keyword pro-domain stop_ save_ ################################## # Molecular system description # ################################## save_system_PC1_pro-domain _Saveframe_category molecular_system _Mol_system_name 'prohormone convertase 1 pro-domain' _Abbreviation_common 'PC1 pro-domain' _Enzyme_commission_number 3.4.21.93 loop_ _Mol_system_component_name _Mol_label 'PC1 pro-domain' $PC1_pro-domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'protease inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PC1_pro-domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PC1 pro-domain' _Abbreviation_common proPC1 _Molecular_mass 10654 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MHHHHHHKRQFVNEWAAEIP GGQEAASAIAEELGYDLLGQ IGSLENHYLFKHKSHPRRSR RSALHITKRLSDDDRVTWAE QQYEKERSKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 HIS 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 1 LYS 9 2 ARG 10 3 GLN 11 4 PHE 12 5 VAL 13 6 ASN 14 7 GLU 15 8 TRP 16 9 ALA 17 10 ALA 18 11 GLU 19 12 ILE 20 13 PRO 21 14 GLY 22 15 GLY 23 16 GLN 24 17 GLU 25 18 ALA 26 19 ALA 27 20 SER 28 21 ALA 29 22 ILE 30 23 ALA 31 24 GLU 32 25 GLU 33 26 LEU 34 27 GLY 35 28 TYR 36 29 ASP 37 30 LEU 38 31 LEU 39 32 GLY 40 33 GLN 41 34 ILE 42 35 GLY 43 36 SER 44 37 LEU 45 38 GLU 46 39 ASN 47 40 HIS 48 41 TYR 49 42 LEU 50 43 PHE 51 44 LYS 52 45 HIS 53 46 LYS 54 47 SER 55 48 HIS 56 49 PRO 57 50 ARG 58 51 ARG 59 52 SER 60 53 ARG 61 54 ARG 62 55 SER 63 56 ALA 64 57 LEU 65 58 HIS 66 59 ILE 67 60 THR 68 61 LYS 69 62 ARG 70 63 LEU 71 64 SER 72 65 ASP 73 66 ASP 74 67 ASP 75 68 ARG 76 69 VAL 77 70 THR 78 71 TRP 79 72 ALA 80 73 GLU 81 74 GLN 82 75 GLN 83 76 TYR 84 77 GLU 85 78 LYS 86 79 GLU 87 80 ARG 88 81 SER 89 82 LYS 90 83 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1KN6 "Solution Structure Of The Mouse Prohormone Convertase 1 Pro- Domain" 100.00 90 100.00 100.00 3.37e-58 DBJ BAC31639 "unnamed protein product [Mus musculus]" 92.22 247 100.00 100.00 4.46e-51 EMBL CAA40368 "serine protease AtT-1 [Mus musculus]" 92.22 753 100.00 100.00 2.05e-48 EMBL CCD42043 "proprotein convertase subtilisin/kexin type 1, partial [Sus scrofa]" 92.22 731 97.59 97.59 6.34e-47 GB AAA39732 "prohormone cleavage enzyme [Mus musculus]" 92.22 753 100.00 100.00 1.94e-48 GB AAA39894 "convertase 1 [Mus musculus domesticus]" 92.22 753 100.00 100.00 1.94e-48 GB AAA39896 "propeptide processing protease [Mus cookii]" 92.22 753 100.00 100.00 2.03e-48 GB AAA85577 "prohormone convertase precursor [Sus scrofa]" 92.22 753 97.59 97.59 8.97e-47 GB AAI08983 "Proprotein convertase subtilisin/kexin type 1 [Mus musculus]" 92.22 753 100.00 100.00 1.94e-48 PRF 2011198A "pro-hormone convertase PC1" 92.22 753 100.00 100.00 1.94e-48 REF NP_038656 "neuroendocrine convertase 1 precursor [Mus musculus]" 92.22 753 100.00 100.00 1.94e-48 REF NP_999203 "neuroendocrine convertase 1 precursor [Sus scrofa]" 92.22 753 97.59 97.59 8.97e-47 REF XP_006517216 "PREDICTED: neuroendocrine convertase 1 isoform X1 [Mus musculus]" 92.22 753 100.00 100.00 1.94e-48 REF XP_006517217 "PREDICTED: neuroendocrine convertase 1 isoform X2 [Mus musculus]" 92.22 753 100.00 100.00 1.94e-48 REF XP_006517218 "PREDICTED: neuroendocrine convertase 1 isoform X3 [Mus musculus]" 92.22 753 100.00 100.00 1.94e-48 SP P63239 "RecName: Full=Neuroendocrine convertase 1; Short=NEC 1; AltName: Full=Furin homolog; AltName: Full=PC3; AltName: Full=Prohormon" 92.22 753 100.00 100.00 1.94e-48 SP P63240 "RecName: Full=Neuroendocrine convertase 1; Short=NEC 1; AltName: Full=Furin homolog; AltName: Full=PC3; AltName: Full=Prohormon" 92.22 753 100.00 100.00 2.03e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PC1_pro-domain Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $PC1_pro-domain 'recombinant technology' . . . . . '6 residue non-cleavable His tag at N-terminus.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PC1_pro-domain 2.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HBHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA _Sample_label . save_ save_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PC1 pro-domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 9 ARG CA C 56.734 0.000 1 2 . 9 ARG CB C 32.171 0.054 1 3 . 9 ARG C C 175.37 0.000 1 4 . 9 ARG HA H 4.227 0.015 1 5 . 9 ARG HB2 H 1.312 0.018 1 6 . 9 ARG HB3 H 1.258 0.024 1 7 . 9 ARG HG2 H 1.064 0.016 1 8 . 9 ARG H H 8.213 0.010 1 9 . 9 ARG N N 121.856 0.028 1 10 . 10 GLN CA C 55.669 0.000 1 11 . 10 GLN CB C 30.601 0.000 1 12 . 10 GLN C C 175.09 0.000 1 13 . 10 GLN HA H 4.453 0.002 1 14 . 10 GLN HB2 H 2.025 0.000 1 15 . 10 GLN HB3 H 2.007 0.013 1 16 . 10 GLN H H 8.595 0.010 1 17 . 10 GLN N N 121.080 0.089 1 18 . 11 PHE CA C 59.955 0.058 1 19 . 11 PHE CB C 40.968 0.000 1 20 . 11 PHE C C 177.06 0.000 1 21 . 11 PHE HA H 4.469 0.023 1 22 . 11 PHE HB2 H 2.025 0.000 1 23 . 11 PHE HD1 H 6.763 0.014 1 24 . 11 PHE HE1 H 7.141 0.011 1 25 . 11 PHE H H 8.924 0.016 1 26 . 11 PHE N N 121.542 0.248 1 27 . 12 VAL CA C 59.307 0.062 1 28 . 12 VAL CB C 35.840 0.291 1 29 . 12 VAL CG1 C 22.200 0.216 1 30 . 12 VAL CG2 C 20.702 0.021 1 31 . 12 VAL C C 176.92 0.000 1 32 . 12 VAL HA H 5.529 0.013 1 33 . 12 VAL HB H 2.036 0.022 1 34 . 12 VAL HG1 H 0.938 0.025 1 35 . 12 VAL HG2 H 0.693 0.020 1 36 . 12 VAL H H 8.433 0.008 1 37 . 12 VAL N N 117.948 0.220 1 38 . 13 ASN CA C 53.715 0.015 1 39 . 13 ASN CB C 36.844 0.349 1 40 . 13 ASN C C 175.09 0.000 1 41 . 13 ASN HA H 4.635 0.014 1 42 . 13 ASN HB2 H 3.215 0.022 1 43 . 13 ASN HB3 H 3.365 0.056 1 44 . 13 ASN H H 8.074 0.013 1 45 . 13 ASN N N 123.781 0.336 1 46 . 14 GLU CA C 54.895 0.050 1 47 . 14 GLU CB C 33.706 0.000 1 48 . 14 GLU C C 174.10 0.000 1 49 . 14 GLU HA H 5.785 0.024 1 50 . 14 GLU HB2 H 2.163 0.006 1 51 . 14 GLU HB3 H 2.109 0.024 1 52 . 14 GLU H H 7.440 0.007 1 53 . 14 GLU N N 116.238 0.070 1 54 . 15 TRP CA C 58.891 0.000 1 55 . 15 TRP CB C 36.288 0.173 1 56 . 15 TRP C C 174.39 0.000 1 57 . 15 TRP HA H 4.961 0.017 1 58 . 15 TRP HB2 H 2.842 0.028 1 59 . 15 TRP HB3 H 2.630 0.025 1 60 . 15 TRP HD1 H 6.505 0.017 1 61 . 15 TRP HE1 H 10.746 0.022 1 62 . 15 TRP HE3 H 7.457 0.008 1 63 . 15 TRP HH2 H 6.624 0.018 1 64 . 15 TRP H H 9.672 0.018 1 65 . 15 TRP HZ2 H 7.147 0.006 1 66 . 15 TRP HZ3 H 6.253 0.085 1 67 . 15 TRP N N 123.593 0.099 1 68 . 16 ALA CA C 50.554 0.094 1 69 . 16 ALA CB C 23.069 0.016 1 70 . 16 ALA C C 176.35 0.000 1 71 . 16 ALA HA H 5.597 0.017 1 72 . 16 ALA HB H 1.450 0.026 1 73 . 16 ALA H H 8.551 0.017 1 74 . 16 ALA N N 124.451 0.078 1 75 . 17 ALA CA C 51.797 0.068 1 76 . 17 ALA CB C 23.818 0.440 1 77 . 17 ALA C C 176.92 0.000 1 78 . 17 ALA HA H 4.926 0.026 1 79 . 17 ALA HB H 1.271 0.046 1 80 . 17 ALA H H 9.097 0.024 1 81 . 17 ALA N N 120.331 0.064 1 82 . 18 GLU CA C 55.618 0.000 1 83 . 18 GLU CB C 31.830 0.000 1 84 . 18 GLU C C 174.67 0.000 1 85 . 18 GLU HA H 4.806 0.017 1 86 . 18 GLU HB2 H 1.767 0.000 1 87 . 18 GLU HB3 H 1.789 0.018 1 88 . 18 GLU H H 7.856 0.019 1 89 . 18 GLU N N 123.045 0.112 1 90 . 19 ILE CA C 57.814 0.123 1 91 . 19 ILE CB C 40.321 0.313 1 92 . 19 ILE CD1 C 19.404 0.103 1 93 . 19 ILE CG1 C 18.700 0.000 1 94 . 19 ILE HA H 5.067 0.016 1 95 . 19 ILE HB H 2.107 0.024 1 96 . 19 ILE HD1 H 0.791 0.028 1 97 . 19 ILE HG12 H 1.444 0.014 1 98 . 19 ILE HG13 H 1.225 0.022 1 99 . 19 ILE HG2 H 0.818 0.001 1 100 . 19 ILE H H 8.740 0.011 1 101 . 19 ILE N N 127.736 0.236 1 102 . 20 PRO CA C 65.555 0.057 1 103 . 20 PRO CB C 32.477 0.000 1 104 . 20 PRO CD C 49.657 0.018 1 105 . 20 PRO C C 177.76 0.000 1 106 . 20 PRO HA H 4.299 0.025 1 107 . 20 PRO HB2 H 2.440 0.000 1 108 . 20 PRO HB3 H 1.881 0.010 1 109 . 20 PRO HD2 H 3.005 0.004 1 110 . 21 GLY CA C 46.029 0.201 1 111 . 21 GLY C C 175.09 0.000 1 112 . 21 GLY HA2 H 3.527 0.014 1 113 . 21 GLY HA3 H 4.074 0.016 1 114 . 21 GLY H H 9.446 0.010 1 115 . 21 GLY N N 105.360 0.395 1 116 . 22 GLY CA C 45.738 0.000 1 117 . 22 GLY C C 173.96 0.000 1 118 . 22 GLY HA2 H 4.294 0.012 1 119 . 22 GLY HA3 H 4.149 0.008 1 120 . 22 GLY H H 8.199 0.009 1 121 . 22 GLY N N 109.159 0.113 1 122 . 23 GLN CA C 60.267 0.038 1 123 . 23 GLN CB C 28.995 0.000 1 124 . 23 GLN CG C 34.994 0.000 1 125 . 23 GLN C C 178.04 0.000 1 126 . 23 GLN HA H 3.422 0.021 1 127 . 23 GLN HB2 H 2.230 0.081 1 128 . 23 GLN HB3 H 1.962 0.040 1 129 . 23 GLN HG2 H 2.403 0.026 1 130 . 23 GLN HG3 H 2.312 0.029 1 131 . 23 GLN H H 8.715 0.008 1 132 . 23 GLN N N 121.491 0.019 1 133 . 24 GLU CA C 60.274 0.035 1 134 . 24 GLU CB C 29.420 0.062 1 135 . 24 GLU CG C 37.552 0.213 1 136 . 24 GLU C C 179.45 0.000 1 137 . 24 GLU HA H 3.940 0.042 1 138 . 24 GLU HB2 H 2.017 0.025 1 139 . 24 GLU HB3 H 1.976 0.027 1 140 . 24 GLU HG2 H 2.268 0.010 1 141 . 24 GLU H H 9.052 0.012 1 142 . 24 GLU N N 118.242 0.117 1 143 . 25 ALA CA C 53.868 0.830 1 144 . 25 ALA CB C 19.504 0.838 1 145 . 25 ALA C C 178.32 0.000 1 146 . 25 ALA HA H 4.237 0.032 1 147 . 25 ALA HB H 1.343 0.022 1 148 . 25 ALA H H 6.743 0.012 1 149 . 25 ALA N N 122.209 0.229 1 150 . 26 ALA CA C 55.792 0.247 1 151 . 26 ALA CB C 18.440 0.367 1 152 . 26 ALA C C 178.89 0.000 1 153 . 26 ALA HA H 3.823 0.020 1 154 . 26 ALA HB H 0.563 0.025 1 155 . 26 ALA H H 8.130 0.012 1 156 . 26 ALA N N 120.405 0.193 1 157 . 27 SER CA C 62.458 0.004 1 158 . 27 SER CB C 63.552 0.000 1 159 . 27 SER C C 176.49 0.000 1 160 . 27 SER HA H 3.975 0.042 1 161 . 27 SER HB2 H 3.899 0.000 1 162 . 27 SER H H 8.351 0.020 1 163 . 27 SER N N 111.961 0.084 1 164 . 28 ALA CA C 55.674 0.045 1 165 . 28 ALA CB C 17.386 0.000 1 166 . 28 ALA C C 179.73 0.000 1 167 . 28 ALA HA H 4.192 0.024 1 168 . 28 ALA HB H 1.462 0.016 1 169 . 28 ALA H H 7.386 0.016 1 170 . 28 ALA N N 125.408 0.279 1 171 . 29 ILE CA C 65.868 0.404 1 172 . 29 ILE CB C 39.029 0.040 1 173 . 29 ILE CD1 C 18.270 0.134 1 174 . 29 ILE CG1 C 29.645 0.013 1 175 . 29 ILE CG2 C 25.902 0.018 1 176 . 29 ILE C C 177.48 0.000 1 177 . 29 ILE HA H 3.315 0.030 1 178 . 29 ILE HB H 1.660 0.005 1 179 . 29 ILE HD1 H 0.251 0.029 1 180 . 29 ILE HG12 H 1.460 0.009 1 181 . 29 ILE HG13 H 0.682 0.013 1 182 . 29 ILE HG2 H 0.767 0.018 1 183 . 29 ILE H H 8.254 0.015 1 184 . 29 ILE N N 119.609 0.032 1 185 . 30 ALA CA C 56.581 0.146 1 186 . 30 ALA CB C 18.534 0.203 1 187 . 30 ALA C C 179.59 0.000 1 188 . 30 ALA HA H 3.852 0.025 1 189 . 30 ALA HB H 1.630 0.021 1 190 . 30 ALA H H 7.952 0.014 1 191 . 30 ALA N N 120.185 0.021 1 192 . 31 GLU CA C 59.555 0.050 1 193 . 31 GLU CB C 30.558 0.000 1 194 . 31 GLU CG C 37.338 0.000 1 195 . 31 GLU C C 179.17 0.000 1 196 . 31 GLU HA H 4.053 0.020 1 197 . 31 GLU HB2 H 2.097 0.019 1 198 . 31 GLU HB3 H 2.136 0.006 1 199 . 31 GLU HG2 H 2.316 0.016 1 200 . 31 GLU H H 7.771 0.011 1 201 . 31 GLU N N 116.440 0.194 1 202 . 32 GLU CA C 59.863 0.151 1 203 . 32 GLU CB C 30.880 0.000 1 204 . 32 GLU CG C 32.485 0.000 1 205 . 32 GLU C C 179.03 0.000 1 206 . 32 GLU HA H 3.954 0.031 1 207 . 32 GLU HB2 H 1.977 0.014 1 208 . 32 GLU HB3 H 1.949 0.005 1 209 . 32 GLU HG2 H 2.353 0.079 1 210 . 32 GLU H H 8.399 0.010 1 211 . 32 GLU N N 118.652 0.077 1 212 . 33 LEU CA C 56.281 0.305 1 213 . 33 LEU CB C 42.425 0.230 1 214 . 33 LEU CD1 C 23.389 0.000 1 215 . 33 LEU C C 176.92 0.000 1 216 . 33 LEU HA H 4.206 0.015 1 217 . 33 LEU HB2 H 1.446 0.023 1 218 . 33 LEU HB3 H 1.240 0.026 1 219 . 33 LEU HD1 H 0.627 0.014 1 220 . 33 LEU H H 8.372 0.012 1 221 . 33 LEU N N 115.466 0.154 1 222 . 34 GLY CA C 46.891 0.089 1 223 . 34 GLY C C 173.68 0.000 1 224 . 34 GLY HA2 H 3.849 0.029 1 225 . 34 GLY HA3 H 3.707 0.006 1 226 . 34 GLY H H 7.481 0.013 1 227 . 34 GLY N N 107.197 0.185 1 228 . 35 TYR CA C 56.101 0.052 1 229 . 35 TYR CB C 42.815 0.164 1 230 . 35 TYR C C 175.23 0.000 1 231 . 35 TYR HA H 5.033 0.016 1 232 . 35 TYR HB2 H 3.091 0.022 1 233 . 35 TYR HB3 H 2.408 0.020 1 234 . 35 TYR HD1 H 6.466 0.017 1 235 . 35 TYR HE1 H 6.005 0.014 1 236 . 35 TYR H H 8.462 0.014 1 237 . 35 TYR N N 117.875 0.030 1 238 . 36 ASP CA C 54.464 0.030 1 239 . 36 ASP CB C 43.050 0.696 1 240 . 36 ASP C C 175.93 0.000 1 241 . 36 ASP HA H 4.971 0.017 1 242 . 36 ASP HB2 H 2.541 0.024 1 243 . 36 ASP HB3 H 2.482 0.049 1 244 . 36 ASP H H 9.243 0.033 1 245 . 36 ASP N N 118.977 0.278 1 246 . 37 LEU CA C 55.310 0.051 1 247 . 37 LEU CB C 42.487 0.038 1 248 . 37 LEU CD1 C 26.862 0.008 1 249 . 37 LEU CD2 C 23.625 0.348 1 250 . 37 LEU CG C 28.290 0.219 1 251 . 37 LEU C C 175.93 0.000 1 252 . 37 LEU HA H 4.386 0.125 1 253 . 37 LEU HB2 H 1.944 0.020 1 254 . 37 LEU HB3 H 0.985 0.007 1 255 . 37 LEU HD1 H 0.616 0.011 1 256 . 37 LEU HD2 H 0.374 0.025 1 257 . 37 LEU HG H 1.206 0.027 1 258 . 37 LEU H H 9.053 0.015 1 259 . 37 LEU N N 125.962 0.270 1 260 . 38 LEU CA C 56.215 0.069 1 261 . 38 LEU CB C 42.021 0.101 1 262 . 38 LEU CD1 C 23.388 0.001 1 263 . 38 LEU C C 177.62 0.000 1 264 . 38 LEU HA H 4.375 0.017 1 265 . 38 LEU HB2 H 1.553 0.026 1 266 . 38 LEU HB3 H 1.721 0.005 1 267 . 38 LEU HD1 H 0.777 0.005 1 268 . 38 LEU HD2 H 0.817 0.006 1 269 . 38 LEU HG H 1.615 0.000 1 270 . 38 LEU H H 9.106 0.013 1 271 . 38 LEU N N 129.651 0.251 1 272 . 39 GLY CA C 44.727 0.127 1 273 . 39 GLY C C 171.57 0.000 1 274 . 39 GLY HA2 H 4.569 0.014 1 275 . 39 GLY HA3 H 3.796 0.013 1 276 . 39 GLY H H 6.885 0.002 1 277 . 39 GLY N N 102.608 0.151 1 278 . 40 GLN CA C 55.951 0.177 1 279 . 40 GLN CB C 34.640 0.019 1 280 . 40 GLN C C 176.21 0.000 1 281 . 40 GLN HA H 4.395 0.015 1 282 . 40 GLN HB2 H 2.231 0.072 1 283 . 40 GLN HB3 H 2.042 0.020 1 284 . 40 GLN HE21 H 7.260 0.009 1 285 . 40 GLN HE22 H 6.776 0.010 1 286 . 40 GLN HG2 H 2.289 0.000 1 287 . 40 GLN HG3 H 2.310 0.032 1 288 . 40 GLN H H 8.569 0.008 1 289 . 40 GLN N N 120.371 0.083 1 290 . 41 ILE CA C 61.549 0.212 1 291 . 41 ILE CB C 39.305 0.293 1 292 . 41 ILE CD1 C 17.930 0.051 1 293 . 41 ILE CG2 C 14.837 0.000 1 294 . 41 ILE C C 175.09 0.000 1 295 . 41 ILE HA H 4.006 0.020 1 296 . 41 ILE HB H 1.570 0.019 1 297 . 41 ILE HD1 H 0.842 0.019 1 298 . 41 ILE HG12 H 1.378 0.026 1 299 . 41 ILE HG13 H 1.147 0.060 1 300 . 41 ILE HG2 H 0.884 0.019 1 301 . 41 ILE H H 7.936 0.012 1 302 . 41 ILE N N 125.456 0.241 1 303 . 42 GLY HA2 H 3.767 0.000 1 304 . 42 GLY H H 8.405 0.009 1 305 . 42 GLY N N 114.409 0.099 1 306 . 43 SER CA C 59.018 0.234 1 307 . 43 SER CB C 63.302 1.454 1 308 . 43 SER C C 174.24 0.000 1 309 . 43 SER HA H 4.357 0.025 1 310 . 43 SER HB2 H 3.862 0.014 1 311 . 43 SER HB3 H 3.804 0.025 1 312 . 44 LEU CA C 54.765 0.153 1 313 . 44 LEU CB C 42.507 0.105 1 314 . 44 LEU CD1 C 25.617 0.000 1 315 . 44 LEU CD2 C 23.461 0.057 1 316 . 44 LEU CG C 15.569 0.000 1 317 . 44 LEU C C 176.21 0.000 1 318 . 44 LEU HA H 4.249 0.019 1 319 . 44 LEU HB2 H 0.747 0.005 1 320 . 44 LEU HB3 H 1.412 0.030 1 321 . 44 LEU HD1 H 0.504 0.018 1 322 . 44 LEU HD2 H 0.555 0.026 1 323 . 44 LEU HG H 0.800 0.021 1 324 . 44 LEU H H 7.883 0.010 1 325 . 44 LEU N N 123.426 0.039 1 326 . 45 GLU CA C 58.149 0.101 1 327 . 45 GLU CB C 30.534 0.007 1 328 . 45 GLU C C 177.76 0.000 1 329 . 45 GLU HA H 3.950 0.019 1 330 . 45 GLU HB2 H 1.882 0.000 1 331 . 45 GLU HB3 H 1.851 0.009 1 332 . 45 GLU HG2 H 2.212 0.010 1 333 . 45 GLU H H 8.397 0.017 1 334 . 45 GLU N N 123.069 0.052 1 335 . 46 ASN CA C 55.022 0.084 1 336 . 46 ASN CB C 37.952 0.278 1 337 . 46 ASN C C 172.84 0.000 1 338 . 46 ASN HA H 4.477 0.016 1 339 . 46 ASN HB2 H 3.346 0.013 1 340 . 46 ASN HB3 H 3.026 0.023 1 341 . 46 ASN HD21 H 7.779 0.044 1 342 . 46 ASN HD22 H 6.969 0.023 1 343 . 46 ASN H H 9.008 0.014 1 344 . 46 ASN N N 118.436 0.339 1 345 . 47 HIS CA C 55.924 0.127 1 346 . 47 HIS CB C 32.774 0.024 1 347 . 47 HIS C C 174.24 0.000 1 348 . 47 HIS HA H 5.478 0.018 1 349 . 47 HIS HB2 H 3.052 0.012 1 350 . 47 HIS HB3 H 2.696 0.010 1 351 . 47 HIS H H 7.606 0.014 1 352 . 47 HIS N N 117.600 0.032 1 353 . 48 TYR CA C 57.828 0.098 1 354 . 48 TYR CB C 43.719 0.034 1 355 . 48 TYR C C 172.28 0.000 1 356 . 48 TYR HA H 4.812 0.016 1 357 . 48 TYR HB2 H 2.321 0.000 1 358 . 48 TYR HB3 H 2.298 0.019 1 359 . 48 TYR HD1 H 6.758 0.026 1 360 . 48 TYR HE1 H 6.888 0.008 1 361 . 48 TYR H H 9.143 0.006 1 362 . 48 TYR N N 120.893 0.031 1 363 . 49 LEU CA C 53.667 0.059 1 364 . 49 LEU CB C 46.887 0.120 1 365 . 49 LEU CD1 C 23.390 0.000 1 366 . 49 LEU CD2 C 26.210 0.014 1 367 . 49 LEU C C 174.67 0.000 1 368 . 49 LEU HA H 5.300 0.016 1 369 . 49 LEU HB2 H 1.663 0.025 1 370 . 49 LEU HB3 H 1.183 0.071 1 371 . 49 LEU HD1 H 0.881 0.018 1 372 . 49 LEU HD2 H 0.818 0.010 1 373 . 49 LEU HG H 1.410 0.009 1 374 . 49 LEU H H 8.303 0.008 1 375 . 49 LEU N N 121.435 0.293 1 376 . 50 PHE CA C 56.955 0.129 1 377 . 50 PHE CB C 44.227 0.134 1 378 . 50 PHE C C 175.09 0.000 1 379 . 50 PHE HA H 5.346 0.020 1 380 . 50 PHE HB2 H 2.821 0.023 1 381 . 50 PHE HB3 H 2.722 0.021 1 382 . 50 PHE HD1 H 6.874 0.014 1 383 . 50 PHE HE1 H 7.159 0.000 1 384 . 50 PHE HE2 H 7.127 0.084 1 385 . 50 PHE H H 9.617 0.010 1 386 . 50 PHE HZ H 6.868 0.054 1 387 . 50 PHE N N 123.886 0.141 1 388 . 51 LYS CA C 55.274 0.101 1 389 . 51 LYS CB C 37.871 0.338 1 390 . 51 LYS CD C 35.462 0.000 1 391 . 51 LYS CG C 23.389 0.000 1 392 . 51 LYS C C 175.65 0.000 1 393 . 51 LYS HA H 5.582 0.021 1 394 . 51 LYS HB2 H 2.056 0.033 1 395 . 51 LYS HB3 H 1.830 0.032 1 396 . 51 LYS HD2 H 1.656 0.025 1 397 . 51 LYS HD3 H 1.671 0.000 1 398 . 51 LYS HE3 H 3.074 0.033 1 399 . 51 LYS HG2 H 1.438 0.011 1 400 . 51 LYS H H 9.621 0.017 1 401 . 51 LYS N N 122.498 0.046 1 402 . 52 HIS CA C 58.336 0.041 1 403 . 52 HIS CB C 33.592 0.000 1 404 . 52 HIS C C 176.35 0.000 1 405 . 52 HIS HA H 4.437 0.045 1 406 . 52 HIS HD1 H 7.452 0.000 1 407 . 52 HIS H H 9.115 0.017 1 408 . 52 HIS N N 130.167 0.223 1 409 . 53 LYS CA C 59.161 0.799 1 410 . 53 LYS CB C 31.478 0.000 1 411 . 53 LYS C C 177.20 0.000 1 412 . 53 LYS HA H 4.088 0.021 1 413 . 53 LYS HB2 H 1.770 0.000 1 414 . 53 LYS HB3 H 1.699 0.029 1 415 . 53 LYS HE3 H 3.054 0.051 1 416 . 53 LYS HG2 H 1.546 0.019 1 417 . 53 LYS HG3 H 1.345 0.015 1 418 . 53 LYS H H 8.079 0.011 1 419 . 53 LYS N N 123.346 0.348 1 420 . 54 SER CA C 59.007 0.149 1 421 . 54 SER CB C 64.672 0.061 1 422 . 54 SER C C 173.54 0.000 1 423 . 54 SER HA H 4.727 0.031 1 424 . 54 SER HB2 H 3.910 0.023 1 425 . 54 SER HB3 H 3.835 0.033 1 426 . 54 SER H H 9.112 0.014 1 427 . 54 SER N N 114.140 0.079 1 428 . 55 HIS HA H 4.754 0.000 1 429 . 55 HIS HE2 H 7.727 0.006 1 430 . 55 HIS H H 8.685 0.012 1 431 . 55 HIS N N 128.102 0.386 1 432 . 56 PRO CA C 64.031 0.020 1 433 . 56 PRO CB C 33.015 0.048 1 434 . 56 PRO C C 176.35 0.000 1 435 . 56 PRO HA H 4.156 0.036 1 436 . 56 PRO HB2 H 2.237 0.000 1 437 . 56 PRO HB3 H 2.186 0.003 1 438 . 57 ARG HA H 3.909 0.020 1 439 . 57 ARG H H 8.412 0.006 1 440 . 57 ARG N N 122.900 0.489 1 441 . 58 ARG CA C 54.867 0.001 1 442 . 58 ARG C C 175.37 0.000 1 443 . 58 ARG HA H 5.208 0.019 1 444 . 58 ARG HB2 H 1.701 0.000 1 445 . 59 SER CA C 57.963 0.000 1 446 . 59 SER CB C 65.580 0.000 1 447 . 59 SER C C 173.82 0.000 1 448 . 59 SER HA H 4.730 0.023 1 449 . 59 SER HB2 H 3.882 0.018 1 450 . 59 SER HB3 H 3.612 0.015 1 451 . 59 SER H H 8.517 0.009 1 452 . 59 SER N N 115.560 0.217 1 453 . 60 ARG CA C 58.184 0.131 1 454 . 60 ARG CB C 31.223 0.017 1 455 . 60 ARG C C 176.35 0.000 1 456 . 60 ARG HA H 4.591 0.022 1 457 . 60 ARG HB2 H 1.864 0.090 1 458 . 60 ARG HB3 H 2.006 0.007 1 459 . 60 ARG HD2 H 3.174 0.000 1 460 . 60 ARG HG2 H 1.725 0.000 1 461 . 60 ARG H H 9.296 0.007 1 462 . 60 ARG N N 124.404 0.000 1 463 . 61 ARG CA C 55.122 0.000 1 464 . 61 ARG CB C 32.765 0.000 1 465 . 61 ARG CG C 27.764 0.000 1 466 . 61 ARG C C 175.23 0.000 1 467 . 61 ARG HA H 4.629 0.015 1 468 . 61 ARG HB2 H 1.716 0.005 1 469 . 61 ARG HB3 H 1.816 0.007 1 470 . 61 ARG HD2 H 3.186 0.009 1 471 . 61 ARG HG2 H 1.638 0.024 1 472 . 61 ARG H H 8.437 0.008 1 473 . 61 ARG N N 118.898 0.208 1 474 . 62 SER CA C 57.643 0.137 1 475 . 62 SER CB C 63.717 0.028 1 476 . 62 SER C C 174.53 0.000 1 477 . 62 SER HA H 3.140 0.017 1 478 . 62 SER HB2 H 2.870 0.026 1 479 . 62 SER HB3 H 2.762 0.015 1 480 . 62 SER H H 8.263 0.006 1 481 . 62 SER N N 119.040 0.042 1 482 . 63 ALA CA C 50.302 0.161 1 483 . 63 ALA CB C 18.427 0.087 1 484 . 63 ALA C C 174.39 0.000 1 485 . 63 ALA HA H 4.871 0.023 1 486 . 63 ALA HB H 1.151 0.000 1 487 . 63 ALA H H 9.008 0.012 1 488 . 63 ALA N N 131.072 0.420 1 489 . 64 LEU CA C 58.511 0.185 1 490 . 64 LEU CB C 42.857 0.129 1 491 . 64 LEU CD1 C 24.450 0.000 1 492 . 64 LEU HA H 3.975 0.017 1 493 . 64 LEU HB2 H 1.753 0.020 1 494 . 64 LEU HB3 H 1.567 0.022 1 495 . 64 LEU HD1 H 0.919 0.018 1 496 . 64 LEU HD2 H 0.859 0.008 1 497 . 64 LEU HG H 1.623 0.000 1 498 . 65 HIS CA C 59.294 0.000 1 499 . 65 HIS C C 177.90 0.000 1 500 . 65 HIS HA H 4.376 0.000 1 501 . 65 HIS HB2 H 3.105 0.000 1 502 . 65 HIS HD1 H 5.941 0.020 1 503 . 66 ILE CA C 64.642 0.000 1 504 . 66 ILE CB C 37.127 0.037 1 505 . 66 ILE CD1 C 17.442 0.024 1 506 . 66 ILE CG1 C 28.419 0.037 1 507 . 66 ILE CG2 C 12.404 0.022 1 508 . 66 ILE C C 177.76 0.000 1 509 . 66 ILE HA H 3.308 0.021 1 510 . 66 ILE HB H 1.365 0.020 1 511 . 66 ILE HD1 H -0.561 0.021 1 512 . 66 ILE HG12 H 0.359 0.011 1 513 . 66 ILE HG13 H 0.238 0.041 1 514 . 66 ILE HG2 H 0.260 0.004 1 515 . 66 ILE H H 6.610 0.014 1 516 . 66 ILE N N 124.652 0.208 1 517 . 67 THR CA C 67.265 0.000 1 518 . 67 THR CB C 68.760 0.000 1 519 . 67 THR CG2 C 19.070 0.220 1 520 . 67 THR C C 175.65 0.000 1 521 . 67 THR HA H 4.311 0.011 1 522 . 67 THR HB H 4.155 0.010 1 523 . 67 THR HG2 H 1.155 0.022 1 524 . 67 THR H H 7.769 0.014 1 525 . 67 THR N N 117.108 0.083 1 526 . 68 LYS CA C 59.413 0.100 1 527 . 68 LYS CB C 33.076 0.002 1 528 . 68 LYS C C 176.64 0.000 1 529 . 68 LYS HA H 3.948 0.022 1 530 . 68 LYS HB2 H 1.773 0.035 1 531 . 68 LYS HB3 H 1.647 0.048 1 532 . 68 LYS HD2 H 2.291 0.153 1 533 . 68 LYS HE3 H 3.208 0.001 1 534 . 68 LYS H H 8.304 0.011 1 535 . 68 LYS N N 120.544 0.242 1 536 . 69 ARG CA C 59.082 0.093 1 537 . 69 ARG CB C 30.367 0.216 1 538 . 69 ARG C C 178.18 0.000 1 539 . 69 ARG HA H 3.963 0.015 1 540 . 69 ARG HB2 H 1.753 0.025 1 541 . 69 ARG HB3 H 1.993 0.004 1 542 . 69 ARG HD2 H 3.099 0.018 1 543 . 69 ARG HG2 H 1.589 0.000 1 544 . 69 ARG H H 6.911 0.012 1 545 . 69 ARG N N 117.608 0.176 1 546 . 70 LEU CA C 57.895 0.390 1 547 . 70 LEU CB C 42.972 0.233 1 548 . 70 LEU CD1 C 22.762 0.028 1 549 . 70 LEU CD2 C 24.952 0.000 1 550 . 70 LEU C C 177.20 0.000 1 551 . 70 LEU HA H 3.739 0.018 1 552 . 70 LEU HB2 H 1.302 0.016 1 553 . 70 LEU HB3 H 1.120 0.029 1 554 . 70 LEU HD1 H 0.627 0.015 1 555 . 70 LEU HD2 H 0.095 0.020 1 556 . 70 LEU HG H 1.361 0.001 1 557 . 70 LEU H H 7.150 0.022 1 558 . 70 LEU N N 117.901 0.106 1 559 . 71 SER CA C 63.523 0.130 1 560 . 71 SER CB C 61.955 0.000 1 561 . 71 SER C C 175.23 0.000 1 562 . 71 SER HA H 3.785 0.032 1 563 . 71 SER HB2 H 3.974 0.001 1 564 . 71 SER H H 8.270 0.010 1 565 . 71 SER N N 110.178 0.154 1 566 . 72 ASP CA C 55.343 0.205 1 567 . 72 ASP CB C 41.773 0.648 1 568 . 72 ASP C C 176.92 0.000 1 569 . 72 ASP HA H 4.433 0.024 1 570 . 72 ASP HB2 H 2.712 0.023 1 571 . 72 ASP HB3 H 2.599 0.038 1 572 . 72 ASP H H 8.101 0.022 1 573 . 72 ASP N N 118.243 0.292 1 574 . 73 ASP CA C 55.756 0.090 1 575 . 73 ASP CB C 44.623 0.031 1 576 . 73 ASP C C 178.04 0.000 1 577 . 73 ASP HA H 4.316 0.025 1 578 . 73 ASP HB2 H 2.823 0.035 1 579 . 73 ASP HB3 H 2.360 0.025 1 580 . 73 ASP H H 7.359 0.012 1 581 . 73 ASP N N 123.667 0.265 1 582 . 74 ASP CA C 57.379 0.067 1 583 . 74 ASP CB C 41.559 0.043 1 584 . 74 ASP C C 177.48 0.000 1 585 . 74 ASP HA H 4.351 0.015 1 586 . 74 ASP HB2 H 2.618 0.000 1 587 . 74 ASP HB3 H 2.650 0.027 1 588 . 74 ASP H H 8.707 0.025 1 589 . 74 ASP N N 126.671 0.210 1 590 . 75 ARG CA C 56.820 0.026 1 591 . 75 ARG CB C 32.426 0.000 1 592 . 75 ARG C C 174.81 0.000 1 593 . 75 ARG HA H 4.121 0.028 1 594 . 75 ARG HB2 H 1.895 0.010 1 595 . 75 ARG HB3 H 2.076 0.000 1 596 . 75 ARG HD2 H 2.888 0.155 1 597 . 75 ARG HD3 H 2.648 0.000 1 598 . 75 ARG H H 9.423 0.013 1 599 . 75 ARG N N 118.194 0.213 1 600 . 76 VAL CA C 61.389 0.130 1 601 . 76 VAL CB C 34.924 0.090 1 602 . 76 VAL CG1 C 22.22 0.053 1 603 . 76 VAL C C 175.93 0.000 1 604 . 76 VAL HA H 4.420 0.016 1 605 . 76 VAL HB H 2.269 0.026 1 606 . 76 VAL HG1 H 0.668 0.026 1 607 . 76 VAL HG2 H 0.617 0.013 1 608 . 76 VAL H H 7.543 0.009 1 609 . 76 VAL N N 119.988 0.082 1 610 . 77 THR CA C 64.210 0.000 1 611 . 77 THR CB C 69.305 0.000 1 612 . 77 THR C C 175.23 0.000 1 613 . 77 THR HA H 4.379 0.022 1 614 . 77 THR HB H 4.080 0.025 1 615 . 77 THR HG2 H 1.235 0.008 1 616 . 77 THR H H 8.807 0.012 1 617 . 77 THR N N 118.932 0.338 1 618 . 78 TRP CA C 57.387 0.310 1 619 . 78 TRP CB C 31.830 0.005 1 620 . 78 TRP C C 172.84 0.000 1 621 . 78 TRP HA H 4.630 0.023 1 622 . 78 TRP HB2 H 3.108 0.015 1 623 . 78 TRP HB3 H 3.525 0.027 1 624 . 78 TRP HD1 H 7.221 0.010 1 625 . 78 TRP HE1 H 10.162 0.022 1 626 . 78 TRP HE3 H 7.603 0.016 1 627 . 78 TRP HH2 H 6.977 0.190 1 628 . 78 TRP H H 7.334 0.015 1 629 . 78 TRP HZ2 H 7.070 0.200 1 630 . 78 TRP HZ3 H 6.780 0.011 1 631 . 78 TRP N N 120.590 0.080 1 632 . 79 ALA CA C 52.406 0.110 1 633 . 79 ALA CB C 24.543 0.490 1 634 . 79 ALA C C 175.51 0.000 1 635 . 79 ALA HA H 5.031 0.018 1 636 . 79 ALA HB H 1.200 0.021 1 637 . 79 ALA H H 7.856 0.015 1 638 . 79 ALA N N 124.030 0.201 1 639 . 80 GLU CA C 56.746 0.055 1 640 . 80 GLU CB C 28.389 0.000 1 641 . 80 GLU C C 175.23 0.000 1 642 . 80 GLU HA H 4.403 0.021 1 643 . 80 GLU HB2 H 1.764 0.006 1 644 . 80 GLU HB3 H 1.540 0.020 1 645 . 80 GLU HG2 H 2.223 0.025 1 646 . 80 GLU H H 8.719 0.023 1 647 . 80 GLU N N 117.069 0.055 1 648 . 81 GLN CA C 57.431 0.000 1 649 . 81 GLN CB C 28.386 0.019 1 650 . 81 GLN C C 175.37 0.000 1 651 . 81 GLN HA H 5.025 0.038 1 652 . 81 GLN HB2 H 2.007 0.014 1 653 . 81 GLN HB3 H 1.885 0.005 1 654 . 81 GLN H H 9.054 0.011 1 655 . 81 GLN N N 131.502 0.267 1 656 . 82 GLN CA C 55.090 0.093 1 657 . 82 GLN CB C 31.251 0.000 1 658 . 82 GLN C C 174.39 0.000 1 659 . 82 GLN HA H 4.299 0.008 1 660 . 82 GLN H H 8.462 0.010 1 661 . 82 GLN N N 124.345 0.425 1 662 . 83 TYR CA C 56.747 0.028 1 663 . 83 TYR C C 175.37 0.000 1 664 . 83 TYR HA H 4.994 0.020 1 665 . 83 TYR HB2 H 2.560 0.019 1 666 . 83 TYR HB3 H 2.351 0.024 1 667 . 83 TYR HD1 H 6.675 0.030 1 668 . 83 TYR HE1 H 6.517 0.016 1 669 . 83 TYR H H 7.869 0.011 1 670 . 83 TYR N N 115.416 0.189 1 671 . 84 GLU C C 175.65 0.000 1 672 . 84 GLU HA H 4.248 0.000 1 673 . 84 GLU H H 8.704 0.007 1 674 . 84 GLU N N 119.857 0.038 1 675 . 85 LYS CA C 57.020 0.005 1 676 . 85 LYS CE C 37.803 0.000 1 677 . 85 LYS CG C 25.150 0.000 1 678 . 85 LYS C C 176.35 0.000 1 679 . 85 LYS HA H 4.294 0.018 1 680 . 85 LYS HB2 H 1.713 0.025 1 681 . 85 LYS HB3 H 1.849 0.026 1 682 . 85 LYS HD2 H 1.616 0.004 1 683 . 85 LYS HE2 H 3.482 0.021 1 684 . 85 LYS HE3 H 2.981 0.063 1 685 . 85 LYS HG2 H 1.372 0.068 1 686 . 85 LYS HG3 H 1.383 0.017 1 687 . 85 LYS H H 8.576 0.010 1 688 . 85 LYS N N 123.836 0.123 1 689 . 86 GLU C C 176.21 0.000 1 690 . 86 GLU HA H 4.190 0.000 1 691 . 86 GLU H H 8.497 0.012 1 692 . 86 GLU N N 122.787 0.028 1 693 . 87 ARG CA C 56.322 0.000 1 694 . 87 ARG C C 176.35 0.000 1 695 . 87 ARG HA H 4.236 0.001 1 696 . 87 ARG HB2 H 1.888 0.022 1 697 . 87 ARG HB3 H 2.182 0.017 1 698 . 87 ARG H H 8.565 0.014 1 699 . 87 ARG N N 123.476 0.115 1 700 . 88 SER CA C 59.268 0.000 1 701 . 88 SER CB C 64.236 0.000 1 702 . 88 SER C C 174.39 0.000 1 703 . 88 SER HA H 4.308 0.000 1 704 . 88 SER HB2 H 3.801 0.000 1 705 . 88 SER H H 8.500 0.022 1 706 . 88 SER N N 117.614 0.099 1 707 . 89 LYS CA C 56.860 0.000 1 708 . 89 LYS CB C 33.694 0.000 1 709 . 89 LYS C C 175.51 0.000 1 710 . 89 LYS HA H 4.317 0.000 1 711 . 89 LYS H H 8.382 0.004 1 712 . 89 LYS N N 124.282 0.399 1 713 . 90 ARG CA C 57.963 0.000 1 714 . 90 ARG HA H 4.013 0.062 1 715 . 90 ARG HB3 H 2.217 0.000 1 716 . 90 ARG HD2 H 3.248 0.000 1 717 . 90 ARG HD3 H 3.168 0.000 1 718 . 90 ARG H H 7.963 0.009 1 719 . 90 ARG N N 127.596 0.376 1 stop_ save_